REMARK Name = BDB017958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.682 -0.510 -0.587 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.727 0.282 -1.244 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.399 -0.122 -1.220 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.759 0.560 -1.786 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.890 -0.143 -1.403 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.545 -1.421 -0.737 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.689 1.563 -2.470 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.045 -1.274 -0.590 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.876 -2.043 0.084 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.498 -3.144 0.744 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.224 -1.674 0.086 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.272 -1.525 0.616 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.252 -2.504 0.861 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.930 -2.562 2.083 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.641 -1.639 3.081 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.486 -1.701 4.577 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.677 -0.659 2.871 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.000 -0.602 1.649 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 1.929 -2.431 -1.678 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 1.298 -3.698 -1.579 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.182 -0.137 -0.534 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 -4.483 0.509 0.862 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -5.940 0.359 1.341 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -6.195 1.278 2.528 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -6.029 2.659 2.217 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.143 2.947 1.139 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -3.989 1.961 1.031 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -6.109 0.818 -2.044 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.613 0.691 -1.780 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.897 -1.383 -0.599 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.663 -1.808 -1.443 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 3.136 0.075 -2.122 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 4.380 0.058 -1.261 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.659 1.043 -0.285 0.00 0.00 -0.031 A ATOM 35 C LIG 1 5.809 0.901 0.518 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.685 -0.167 0.332 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 8.078 -0.318 1.328 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 6.437 -1.112 -0.656 0.00 0.00 +0.020 A ATOM 39 C LIG 1 5.292 -1.000 -1.444 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 3.756 2.236 -0.030 0.00 0.00 +0.155 C BRANCH 40 41 ATOM 41 C LIG 1 4.442 3.581 -0.138 0.00 0.00 +0.309 C ATOM 42 O LIG 1 4.265 4.491 0.660 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.235 3.726 -1.224 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 5.292 2.925 -1.780 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11